4-(2-bromo-4-fluorophenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

C13H9BrFN3O3 — CID 24587442

IUPAC4-(2-bromo-4-fluorophenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(Oc2ccc(F)cc2Br)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C13H9BrFN3O3/c1-17-11(19)8(6-16)12(18(2)13(17)20)21-10-4-3-7(15)5-9(10)14/h3-5H,1-2H3
InChIKeyMSKUTRYUHRBOBO-UHFFFAOYSA-N
MW354.14 g/mol
LogP1.65
Rot. Bonds2

About 4-(2-bromo-4-fluorophenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

4-(2-bromo-4-fluorophenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 24587442) has the molecular formula C13H9BrFN3O3 and a molecular weight of 354.14 g/mol. Its IUPAC name is 4-(2-bromo-4-fluorophenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(2-bromo-4-fluorophenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID24587442
Molecular FormulaC13H9BrFN3O3
Molecular Weight354.14 g/mol
Exact Mass352.98
IUPAC Name4-(2-bromo-4-fluorophenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(Oc2ccc(F)cc2Br)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C13H9BrFN3O3/c1-17-11(19)8(6-16)12(18(2)13(17)20)21-10-4-3-7(15)5-9(10)14/h3-5H,1-2H3
InChIKeyMSKUTRYUHRBOBO-UHFFFAOYSA-N
XLogP1.65
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.14
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-fluorophenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 4-(2-bromo-4-fluorophenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (CID 24587442) is 4-(2-bromo-4-fluorophenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(2-bromo-4-fluorophenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-(2-bromo-4-fluorophenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is Cn1c(Oc2ccc(F)cc2Br)c(C#N)c(=O)n(C)c1=O.
What is the InChIKey of 4-(2-bromo-4-fluorophenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is MSKUTRYUHRBOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFN3O3/c1-17-11(19)8(6-16)12(18(2)13(17)20)21-10-4-3-7(15)5-9(10)14/h3-5H,1-2H3.
What are the key properties of 4-(2-bromo-4-fluorophenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
4-(2-bromo-4-fluorophenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 354.14 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-fluorophenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 24587442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).